Materials Data on K4GaAu8 by Materials Project

Abstract

K4Au8Ga crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.44–3.86 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to ten Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.45–3.84 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.52–3.70 Å. In the fourth K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Au+0.75- atoms. There are a spread of K–Au bond distances ranging from 3.45–3.80 Å. There are seven inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded in a 1-coordinate geometry to five K1+, two Au+0.75-, and one Ga2+ atom. There are one shorter (2.87 Å) and one longer (2.89 Å) Au–Au bond lengths. The Au–Ga bond length is 2.50 Å. In the second Au+0.75- site, Au+0.75- is bonded in a distorted single-bond geometry to five K1+, three Au+0.75-, and one Ga2+ atom. There are two shorter (2.81 Å) and one longer (2.84 Å) Au–Au bond lengths. The Au–Ga bond length is 2.47 Å. In the third Au+0.75- site, Au+0.75- is bonded in a distorted single-bond geometry to six K1+, three Au+0.75-, and one Ga2+ atom. There are two shorter (2.81 Å) and one longer (2.86 Å) Au–Au bond lengths. The Au–Ga bond length is 2.48 Å. In the fourth Au+0.75- site, Au+0.75- is bonded to six K1+ and six Au+0.75- atoms to form AuK6Au6 cuboctahedra that share corners with two equivalent GaAu4 tetrahedra and edges with six AuK6Au6 cuboctahedra. All Au–Au bond lengths are 2.87 Å. In the fifth Au+0.75- site, Au+0.75- is bonded to six K1+ and six Au+0.75- atoms to form AuK6Au6 cuboctahedra that share corners with four equivalent GaAu4 tetrahedra and edges with six AuK6Au6 cuboctahedra. Both Au–Au bond lengths are 2.84 Å. In the sixth Au+0.75- site, Au+0.75- is bonded in a 11-coordinate geometry to five K1+ and six Au+0.75- atoms. Both Au–Au bond lengths are 2.86 Å. In the seventh Au+0.75- site, Au+0.75- is bonded in a 12-coordinate geometry to four K1+ and six Au+0.75- atoms. Both Au–Au bond lengths are 2.96 Å. Ga2+ is bonded to four Au+0.75- atoms to form GaAu4 tetrahedra that share corners with three AuK6Au6 cuboctahedra.